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Sc4Tl2In

Alexandria ALEX

Alex-ID: agm005993137 · Space group: R-3m (#166)

Basic Information

Formula
Sc4Tl2In
Alex-ID
agm005993137
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.78
ų
Cell a
4.9687
Å
Cell b
4.9687
Å
Cell c
8.6637
Å
α angle
73.34
°
β angle
73.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Tl2In
Sc
4.00 · 57.1%
Tl
2.00 · 28.6%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-0.1679
eV/atom
Corrected total energy
-34.0038
eV
Raw total energy
-34.0038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4692
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB2C4_752_spg166

Decomposition

Sc4TlIn Sc5Tl4 ScIn

Computed at

2023-10-15 17:42:52

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993137).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005993137
data_agm005993137
_cell_length_a     4.96869
_cell_length_b     4.96869
_cell_length_c     8.66371
_cell_angle_alpha  73.33635
_cell_angle_beta   73.33635
_cell_angle_gamma  60.00000
_cell_volume       174.78427
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.87326 0.87326 0.38021 1.00000
  Sc2 Sc 0.12674 0.12674 0.61979 1.00000
  Sc3 Sc 0.62053 0.62053 0.13842 1.00000
  Sc4 Sc 0.37947 0.37947 0.86158 1.00000
  Tl1 Tl 0.75452 0.75452 0.73644 1.00000
  Tl2 Tl 0.24548 0.24548 0.26356 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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